13-cyclohexyl-10-N-dimethylsulfinamoyl-3-methoxy-6-N-methyl-6-N-prop-2-enyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide;N,N-dimethylethanamine

C36H49N5O4S — CID 143427692

About 13-cyclohexyl-10-N-dimethylsulfinamoyl-3-methoxy-6-N-methyl-6-N-prop-2-enyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide;N,N-dimethylethanamine

13-cyclohexyl-10-N-dimethylsulfinamoyl-3-methoxy-6-N-methyl-6-N-prop-2-enyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide;N,N-dimethylethanamine (PubChem CID 143427692) has the molecular formula C36H49N5O4S and a molecular weight of 647.89 g/mol. Its IUPAC name is 13-cyclohexyl-10-N-dimethylsulfinamoyl-3-methoxy-6-N-methyl-6-N-prop-2-enyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide;N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 13-cyclohexyl-10-N-dimethylsulfinamoyl-3-methoxy-6-N-methyl-6-N-prop-2-enyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide;N,N-dimethylethanamine
• PubChem CID: 143427692
• Molecular Formula: C36H49N5O4S
• Molecular Weight: 647.89 g/mol
• Exact Mass: 647.35
• IUPAC Name: 13-cyclohexyl-10-N-dimethylsulfinamoyl-3-methoxy-6-N-methyl-6-N-prop-2-enyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide;N,N-dimethylethanamine
• SMILES: C=CCN(C)C(=O)C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)N(C)C)cc3n2C1.CCN(C)C
• InChI: InChI=1S/C32H38N4O4S.C4H11N/c1-6-16-35(4)32(38)24-17-23-18-25(40-5)13-15-26(23)30-29(21-10-8-7-9-11-21)27-14-12-22(19-28(27)36(30)20-24)31(37)33-41(39)34(2)3;1-4-5(2)3/h6,12-15,17-19,21H,1,7-11,16,20H2,2-5H3,(H,33,37);4H2,1-3H3
• InChIKey: VUFBTJJRUKRTHK-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 87.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.89
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-10-N-dimethylsulfinamoyl-3-methoxy-6-N-methyl-6-N-prop-2-enyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide;N,N-dimethylethanamine?

The IUPAC name of 13-cyclohexyl-10-N-dimethylsulfinamoyl-3-methoxy-6-N-methyl-6-N-prop-2-enyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide;N,N-dimethylethanamine (CID 143427692) is 13-cyclohexyl-10-N-dimethylsulfinamoyl-3-methoxy-6-N-methyl-6-N-prop-2-enyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide;N,N-dimethylethanamine.

What is the SMILES notation for 13-cyclohexyl-10-N-dimethylsulfinamoyl-3-methoxy-6-N-methyl-6-N-prop-2-enyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide;N,N-dimethylethanamine?

The canonical SMILES for 13-cyclohexyl-10-N-dimethylsulfinamoyl-3-methoxy-6-N-methyl-6-N-prop-2-enyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide;N,N-dimethylethanamine is C=CCN(C)C(=O)C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)N(C)C)cc3n2C1.CCN(C)C.

What is the InChIKey of 13-cyclohexyl-10-N-dimethylsulfinamoyl-3-methoxy-6-N-methyl-6-N-prop-2-enyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide;N,N-dimethylethanamine?

The InChIKey is VUFBTJJRUKRTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O4S.C4H11N/c1-6-16-35(4)32(38)24-17-23-18-25(40-5)13-15-26(23)30-29(21-10-8-7-9-11-21)27-14-12-22(19-28(27)36(30)20-24)31(37)33-41(39)34(2)3;1-4-5(2)3/h6,12-15,17-19,21H,1,7-11,16,20H2,2-5H3,(H,33,37);4H2,1-3H3.

What are the key properties of 13-cyclohexyl-10-N-dimethylsulfinamoyl-3-methoxy-6-N-methyl-6-N-prop-2-enyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide;N,N-dimethylethanamine?

13-cyclohexyl-10-N-dimethylsulfinamoyl-3-methoxy-6-N-methyl-6-N-prop-2-enyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide;N,N-dimethylethanamine has a molecular weight of 647.89 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-10-N-dimethylsulfinamoyl-3-methoxy-6-N-methyl-6-N-prop-2-enyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide;N,N-dimethylethanamine is sourced from PubChem (CID 143427692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).